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Polymyxin P2

CAT: 0013-GTR19255316-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255316-02Size:50 mg
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Description
Polymyxin P2, produced by Paenibacillus polymyxa (strain T-39), can inhibit Gram-positive bacteria.
CAS Number
37331-25-2
Field of Research
Infectious Disease & Virology
Smiles
C ([C@H]1NC (=O) [C@H] (CCN) NC (=O) [C@@H] (NC ([C@H] (NC ([C@@H] (NC ([C@@H] (NC (CCCCC (C) C) =O) CCN) =O) [C@@H] (C) O) =O) CCN) =O) CCNC (=O) [C@] ([C@@H] (C) O) (NC (=O) [C@H] (CCN) NC (=O) [C@H] (CCN) NC (=O) [C@] ([C@@H] (C) O) (NC1=O) [H]) [H]) C2=CC=CC=C2
Molecular Formula
C53H92N16O14
Molecular Weight
1177.40
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
CAS Number37331-25-2
PubChem CID146204402
IUPAC NameN-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
Molecular FormulaC53H92N16O14
Molecular Weight1177.4
XLogP-4.4
Topological Polar Surface Area511
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count27
Heavy Atom Count83
Formal Charge0
Complexity2120
SMILES
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)[C@@H](C)O)CC2=CC=CC=C2)CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O
InChI
InChI=1S/C53H92N16O14/c1-28(2)11-9-10-14-40(73)60-33(15-21-54)48(78)68-42(30(4)71)52(82)65-36(18-24-57)45(75)63-38-20-26-59-51(81)41(29(3)70)67-49(79)37(19-25-58)62-44(74)35(17-23-56)64-53(83)43(31(5)72)69-50(80)39(27-32-12-7-6-8-13-32)66-46(76)34(16-22-55)61-47(38)77/h6-8,12-13,28-31,33-39,41-43,70-72H,9-11,14-27,54-58H2,1-5H3,(H,59,81)(H,60,73)(H,61,77)(H,62,74)(H,63,75)(H,64,83)(H,65,82)(H,66,76)(H,67,79)(H,68,78)(H,69,80)/t29-,30-,31-,33+,34+,35+,36-,37+,38+,39-,41+,42+,43+/m1/s1
InChIKey
LIXLNNRTZNUNCH-BHNSAOKNSA-N
Chemical Structure
2D Structure
2D structure of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
CAS: 37331-25-2
CID: 146204402
Formula: C53H92N16O14
MW: 1177.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1177.4
XLogP3-4.4
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count27
Exact Mass1176.69789167
Monoisotopic Mass1176.69789167
Topological Polar Surface Area511 Ų
Heavy Atom Count83
Formal Charge0
Complexity2120
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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